[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone

C17H15FN2O4 — CID 97235750

IUPAC[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1O)N1CC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C17H15FN2O4/c18-13-6-4-11(5-7-13)12-8-9-19(10-12)17(22)14-2-1-3-15(16(14)21)20(23)24/h1-7,12,21H,8-10H2/t12-/m1/s1
InChIKeyODUSLRJOPHODOQ-GFCCVEGCSA-N
MW330.32 g/mol
LogP3.07
Rot. Bonds3

About [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone

[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone (PubChem CID 97235750) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
PubChem CID97235750
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Name[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
SMILESO=C(c1cccc([N+](=O)[O-])c1O)N1CC[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C17H15FN2O4/c18-13-6-4-11(5-7-13)12-8-9-19(10-12)17(22)14-2-1-3-15(16(14)21)20(23)24/h1-7,12,21H,8-10H2/t12-/m1/s1
InChIKeyODUSLRJOPHODOQ-GFCCVEGCSA-N
XLogP3.07
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(hydroxymethyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 103874601
(3-ethylpiperidin-1-yl)-(2-hydroxy-3-nitrophenyl)methanone
CID 103746374
(2-hydroxy-3-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103746323
(2-hydroxy-3-nitrophenyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 103800253
[3-(4-chlorophenyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 121146504
2-methyl-3-nitro-N-[2-(3-phenylpyrrolidine-1-carbonyl)phenyl]benzamide
CID 43903884
(2-fluorophenyl)-[3-(4-fluorophenyl)azepan-1-yl]methanone
CID 90608763
3,9-diazabicyclo[4.2.1]nonan-3-yl-(2-nitrophenyl)methanone
CID 81485768
(7-nitro-1H-indol-2-yl)-[(3R)-3-phenylpyrrolidin-1-yl]methanone
CID 97081730
(2-hydroxy-3-nitrophenyl)-[(4R)-4-propoxyazepan-1-yl]methanone
CID 99635860
[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2-hydroxy-3-nitrophenyl)methanone
CID 99628395
[2-(methylamino)-3-nitrophenyl]-(3-methylpyrrolidin-1-yl)methanone
CID 112580603

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone?
The IUPAC name of [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone (CID 97235750) is [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone.
What is the SMILES notation for [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone?
The canonical SMILES for [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone is O=C(c1cccc([N+](=O)[O-])c1O)N1CC[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone?
The InChIKey is ODUSLRJOPHODOQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H15FN2O4/c18-13-6-4-11(5-7-13)12-8-9-19(10-12)17(22)14-2-1-3-15(16(14)21)20(23)24/h1-7,12,21H,8-10H2/t12-/m1/s1.
What are the key properties of [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone?
[(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone has a molecular weight of 330.32 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(4-fluorophenyl)pyrrolidin-1-yl]-(2-hydroxy-3-nitrophenyl)methanone is sourced from PubChem (CID 97235750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).